#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205947
loop_
_publ_author_name
'Canivet, Jérôme'
'Therrien, Bruno'
'Süss-Fink, Georg'
_publ_section_title
;
 Di-μ-chloro-bis[(η⁶-benzene)chlororuthenium(II)] chloroform
 disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1090
_journal_page_last               m1091
_journal_paper_doi               10.1107/S1600536805014157
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru2 Cl4 (C6 H6)2], 2C H Cl3'
_chemical_formula_moiety         'C12 H12 Cl4 Ru2, 2C H Cl3'
_chemical_formula_sum            'C14 H14 Cl10 Ru2'
_chemical_formula_weight         738.90
_chemical_name_systematic
;
di-μ-chloro-bis[(η⁶-benzene)chlororuthenium(II)] chloroform
disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.312(15)
_cell_angle_beta                 69.676(15)
_cell_angle_gamma                86.164(16)
_cell_formula_units_Z            1
_cell_length_a                   7.9951(10)
_cell_length_b                   8.1835(11)
_cell_length_c                   9.6545(13)
_cell_measurement_reflns_used    5113
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.35
_cell_volume                     553.03(15)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0458P)²+0.223P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1817
_reflns_number_total             2014
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6194.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205947
_cod_database_fobs_code          2205947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.2122(6) 0.2228(5) 0.2522(5) 0.0271(8) Uani d U 1 C
H1 0.1615 0.1106 0.2845 0.033 Uiso calc R 1 H
C2 0.3108(5) 0.2615(5) 0.3346(5) 0.0269(8) Uani d U 1 C
H2 0.3237 0.1736 0.4223 0.032 Uiso calc R 1 H
C3 0.3894(5) 0.4295(6) 0.2869(5) 0.0255(8) Uani d U 1 C
H3 0.4564 0.4527 0.3403 0.031 Uiso calc R 1 H
C4 0.3646(5) 0.5637(5) 0.1552(5) 0.0261(8) Uani d U 1 C
H4 0.4128 0.6766 0.1244 0.031 Uiso calc R 1 H
C5 0.2683(5) 0.5279(5) 0.0710(4) 0.0234(7) Uani d U 1 C
H5 0.2550 0.6161 -0.0164 0.028 Uiso calc R 1 H
C6 0.1918(5) 0.3578(5) 0.1196(5) 0.0253(8) Uani d U 1 C
H6 0.1276 0.3339 0.0643 0.030 Uiso calc R 1 H
C7 -0.2831(6) -0.0814(5) 0.2244(5) 0.0264(9) Uani d . 1 C
H7 -0.2017 -0.1735 0.2481 0.032 Uiso calc R 1 H
Cl1 0.05653(12) 0.70373(10) 0.39911(10) 0.0197(2) Uani d . 1 Cl
Cl2 -0.18041(12) 0.48946(12) 0.28739(12) 0.0244(2) Uani d . 1 Cl
Cl3 -0.23396(14) 0.09486(12) 0.27166(12) 0.0287(2) Uani d . 1 Cl
Cl4 -0.50274(15) -0.16644(15) 0.33707(16) 0.0401(3) Uani d . 1 Cl
Cl5 -0.2489(2) -0.00924(15) 0.01980(14) 0.0488(3) Uani d . 1 Cl
Ru 0.10494(4) 0.44595(3) 0.31870(3) 0.01443(12) Uani d . 1 Ru
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.0(4) ?
C2 C1 Ru . . 70.7(2) ?
C6 C1 Ru . . 70.6(2) ?
C2 C1 H1 . . 120.5 ?
C6 C1 H1 . . 120.5 ?
Ru C1 H1 . . 130.7 ?
C3 C2 C1 . . 121.3(3) ?
C3 C2 Ru . . 72.1(2) ?
C1 C2 Ru . . 71.2(2) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
Ru C2 H2 . . 130.0 ?
C2 C3 C4 . . 118.7(3) ?
C2 C3 Ru . . 70.4(2) ?
C4 C3 Ru . . 69.7(2) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
Ru C3 H3 . . 132.1 ?
C5 C4 C3 . . 120.9(4) ?
C5 C4 Ru . . 71.4(2) ?
C3 C4 Ru . . 72.1(2) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
Ru C4 H4 . . 129.3 ?
C4 C5 C6 . . 119.6(3) ?
C4 C5 Ru . . 70.7(2) ?
C6 C5 Ru . . 70.9(2) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
Ru C5 H5 . . 130.9 ?
C5 C6 C1 . . 120.4(3) ?
C5 C6 Ru . . 71.1(2) ?
C1 C6 Ru . . 71.2(2) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
Ru C6 H6 . . 130.6 ?
Cl4 C7 Cl3 . . 110.4(2) ?
Cl4 C7 Cl5 . . 110.8(2) ?
Cl3 C7 Cl5 . . 109.4(2) ?
Cl4 C7 H7 . . 108.7 ?
Cl3 C7 H7 . . 108.7 ?
Cl5 C7 H7 . . 108.7 ?
Ru Cl1 Ru 2_566 . 98.22(3) y
C4 Ru C6 . . 68.53(15) ?
C4 Ru C5 . . 37.93(15) ?
C6 Ru C5 . . 37.99(16) ?
C4 Ru C2 . . 68.41(16) ?
C6 Ru C2 . . 68.58(14) ?
C5 Ru C2 . . 81.11(15) ?
C4 Ru C1 . . 81.37(16) ?
C6 Ru C1 . . 38.13(15) ?
C5 Ru C1 . . 68.86(15) ?
C2 Ru C1 . . 38.07(15) ?
C4 Ru C3 . . 38.21(15) ?
C6 Ru C3 . . 81.15(15) ?
C5 Ru C3 . . 68.76(15) ?
C2 Ru C3 . . 37.56(16) ?
C1 Ru C3 . . 68.56(15) ?
C4 Ru Cl2 . . 129.55(11) ?
C6 Ru Cl2 . . 88.33(10) ?
C5 Ru Cl2 . . 97.81(11) ?
C2 Ru Cl2 . . 143.88(12) ?
C1 Ru Cl2 . . 107.71(11) ?
C3 Ru Cl2 . . 166.56(11) ?
C4 Ru Cl1 . 2_566 141.50(11) ?
C6 Ru Cl1 . 2_566 132.60(12) ?
C5 Ru Cl1 . 2_566 168.60(10) ?
C2 Ru Cl1 . 2_566 88.83(11) ?
C1 Ru Cl1 . 2_566 99.88(12) ?
C3 Ru Cl1 . 2_566 106.13(11) ?
Cl2 Ru Cl1 . 2_566 87.14(4) ?
C4 Ru Cl1 . . 88.58(10) ?
C6 Ru Cl1 . . 144.88(11) ?
C5 Ru Cl1 . . 108.68(11) ?
C2 Ru Cl1 . . 128.41(11) ?
C1 Ru Cl1 . . 165.79(11) ?
C3 Ru Cl1 . . 97.37(11) ?
Cl2 Ru Cl1 . . 86.43(3) y
Cl1 Ru Cl1 2_566 . 81.78(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.415(6) ?
C1 C6 . 1.416(5) ?
C1 Ru . 2.172(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.402(6) ?
C2 Ru . 2.166(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.422(6) ?
C3 Ru . 2.188(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.404(6) ?
C4 Ru . 2.156(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.409(6) ?
C5 Ru . 2.165(4) ?
C5 H5 . 0.9300 ?
C6 Ru . 2.164(4) ?
C6 H6 . 0.9300 ?
C7 Cl4 . 1.747(4) ?
C7 Cl3 . 1.763(4) ?
C7 Cl5 . 1.774(4) ?
C7 H7 . 0.9800 ?
Ru Cl1 . 2.4580(9) y
Ru Cl2 . 2.3911(9) y
Ru Cl1 2_566 2.4495(11) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . -0.6(6)
Ru C1 C2 C3 . . -54.0(3)
C6 C1 C2 Ru . . 53.4(3)
C1 C2 C3 C4 . . 1.6(6)
Ru C2 C3 C4 . . -52.0(3)
C1 C2 C3 Ru . . 53.6(3)
C2 C3 C4 C5 . . -2.1(6)
Ru C3 C4 C5 . . -54.4(3)
C2 C3 C4 Ru . . 52.3(3)
C3 C4 C5 C6 . . 1.4(6)
Ru C4 C5 C6 . . -53.3(3)
C3 C4 C5 Ru . . 54.7(3)
C4 C5 C6 C1 . . -0.3(6)
Ru C5 C6 C1 . . -53.4(3)
C4 C5 C6 Ru . . 53.2(3)
C2 C1 C6 C5 . . -0.2(6)
Ru C1 C6 C5 . . 53.3(3)
C2 C1 C6 Ru . . -53.5(3)
C5 C4 Ru C6 . . 29.2(2)
C3 C4 Ru C6 . . -103.4(2)
C3 C4 Ru C5 . . -132.6(3)
C5 C4 Ru C2 . . 103.7(2)
C3 C4 Ru C2 . . -28.9(2)
C5 C4 Ru C1 . . 66.5(2)
C3 C4 Ru C1 . . -66.1(2)
C5 C4 Ru C3 . . 132.6(3)
C5 C4 Ru Cl2 . . -39.4(3)
C3 C4 Ru Cl2 . . -172.00(17)
C5 C4 Ru Cl1 . 2_566 161.55(17)
C3 C4 Ru Cl1 . 2_566 28.9(3)
C5 C4 Ru Cl1 . . -123.6(2)
C3 C4 Ru Cl1 . . 103.8(2)
C5 C6 Ru C4 . . -29.1(2)
C1 C6 Ru C4 . . 103.9(3)
C1 C6 Ru C5 . . 133.0(4)
C5 C6 Ru C2 . . -103.5(3)
C1 C6 Ru C2 . . 29.6(3)
C5 C6 Ru C1 . . -133.0(4)
C5 C6 Ru C3 . . -66.6(2)
C1 C6 Ru C3 . . 66.4(3)
C5 C6 Ru Cl2 . . 105.0(2)
C1 C6 Ru Cl2 . . -122.0(2)
C5 C6 Ru Cl1 . 2_566 -170.47(17)
C1 C6 Ru Cl1 . 2_566 -37.4(3)
C5 C6 Ru Cl1 . . 23.6(3)
C1 C6 Ru Cl1 . . 156.6(2)
C6 C5 Ru C4 . . 132.5(3)
C4 C5 Ru C6 . . -132.5(3)
C4 C5 Ru C2 . . -66.1(2)
C6 C5 Ru C2 . . 66.4(2)
C4 C5 Ru C1 . . -103.6(2)
C6 C5 Ru C1 . . 28.9(2)
C4 C5 Ru C3 . . -29.2(2)
C6 C5 Ru C3 . . 103.3(2)
C4 C5 Ru Cl2 . . 150.4(2)
C6 C5 Ru Cl2 . . -77.1(2)
C4 C5 Ru Cl1 . 2_566 -94.4(6)
C6 C5 Ru Cl1 . 2_566 38.1(7)
C4 C5 Ru Cl1 . . 61.6(2)
C6 C5 Ru Cl1 . . -165.94(19)
C3 C2 Ru C4 . . 29.3(2)
C1 C2 Ru C4 . . -104.1(3)
C3 C2 Ru C6 . . 103.8(3)
C1 C2 Ru C6 . . -29.6(3)
C3 C2 Ru C5 . . 66.5(2)
C1 C2 Ru C5 . . -66.9(3)
C3 C2 Ru C1 . . 133.4(4)
C1 C2 Ru C3 . . -133.4(4)
C3 C2 Ru Cl2 . . 157.62(18)
C1 C2 Ru Cl2 . . 24.2(3)
C3 C2 Ru Cl1 . 2_566 -118.8(2)
C1 C2 Ru Cl1 . 2_566 107.7(2)
C3 C2 Ru Cl1 . . -40.3(3)
C1 C2 Ru Cl1 . . -173.7(2)
C2 C1 Ru C4 . . 65.8(3)
C6 C1 Ru C4 . . -66.0(3)
C2 C1 Ru C6 . . 131.9(4)
C2 C1 Ru C5 . . 103.0(3)
C6 C1 Ru C5 . . -28.8(2)
C6 C1 Ru C2 . . -131.9(4)
C2 C1 Ru C3 . . 28.4(2)
C6 C1 Ru C3 . . -103.5(3)
C2 C1 Ru Cl2 . . -165.3(2)
C6 C1 Ru Cl2 . . 62.8(3)
C2 C1 Ru Cl1 . 2_566 -75.2(2)
C6 C1 Ru Cl1 . 2_566 153.0(2)
C2 C1 Ru Cl1 . . 20.4(6)
C6 C1 Ru Cl1 . . -111.5(4)
C2 C3 Ru C4 . . -132.5(3)
C2 C3 Ru C6 . . -66.2(2)
C4 C3 Ru C6 . . 66.4(2)
C2 C3 Ru C5 . . -103.5(2)
C4 C3 Ru C5 . . 29.0(2)
C4 C3 Ru C2 . . 132.5(3)
C2 C3 Ru C1 . . -28.8(2)
C4 C3 Ru C1 . . 103.8(3)
C2 C3 Ru Cl2 . . -105.0(5)
C4 C3 Ru Cl2 . . 27.5(6)
C2 C3 Ru Cl1 . 2_566 65.7(2)
C4 C3 Ru Cl1 . 2_566 -161.73(19)
C2 C3 Ru Cl1 . . 149.3(2)
C4 C3 Ru Cl1 . . -78.2(2)
Ru Cl1 Ru C4 2_566 . -142.61(11)
Ru Cl1 Ru C6 2_566 . 169.59(18)
Ru Cl1 Ru C5 2_566 . -175.34(11)
Ru Cl1 Ru C2 2_566 . -81.91(15)
Ru Cl1 Ru C1 2_566 . -97.8(5)
Ru Cl1 Ru C3 2_566 . -105.33(11)
Ru Cl1 Ru Cl2 2_566 . 87.62(4)
Ru Cl1 Ru Cl1 2_566 2_566 0.0
